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ASINEX-ZINC00210223

 MMsINC code: MMs00093054
Type: Neutral
Formula: C11H14N2O
SMILES:   OCc1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C11H14N2O/c1-8(2)13-10-6-4-3-5-9(10)12-11(13)7-14/h3-6,8,14H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.95585  SlogP: 2.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152452  Sterimol/B1: 2.34614  Sterimol/B2: 2.4101  Sterimol/B3: 4.82891
  Sterimol/B4: 6.24505  Sterimol/L: 11.1251 
 
 Surface and Volume Properties
  Accessible surface: 399.296  Positive charged surface: 254.321  Negative charged surface: 144.975  Volume: 195.75
  Hydrophobic surface: 272.725  Hydrophilic surface: 126.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.